Molecular Docking Tutorial: Neuraminidase–Oseltamivir Using AutoDock Vina скачать в хорошем качестве

Molecular Docking Tutorial: Neuraminidase–Oseltamivir Using AutoDock Vina

This video demonstrates a practical molecular docking workflow using AutoDock Vina. The tutorial focuses on docking the antiviral drug oseltamivir into neuraminidase, an essential enzyme of the influenza virus. The session covers the basic concepts of molecular docking, preparation of protein and ligand structures, grid box definition, execution of docking calculations, and visualization of docking results. This lecture is part of a Biomolecular Modeling course and is intended for undergraduate and graduate students interested in computational chemistry, structural biology, and drug discovery. Topics covered: – Principles of molecular docking – Neuraminidase as an antiviral drug target – Protein and ligand preparation (PDBQT format) – Docking with AutoDock Vina – Interpretation of docking poses and scores Software used: AutoDock Tools (MGLTools), AutoDock Vina, VMD / PyMOL Note: Docking predicts possible binding poses and relative binding affinity. Results should be interpreted carefully and validated with further simulations or experimental data.